Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
19034
Molecular Scaffold
daVH@DAIfjIfyjjjpeTY@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O=C1N([C@@H]2C3)[C@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-5-2-3-1-4-6(3)7(4)5/h3-4,6H,1-2H2/t3-,4+,6+,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BPBCINJKKSCFJH-FHWLKZGISA-N